CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01565_p7 (1786)

Formula C₁₇H₂₂NO₃

MW 288.37

InChIKey IJVCSMSMFSCRME-XKDPIQLZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.97

logP 1.5742

PSA 54.13

MR 83.7075

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.92674

PM7_Total_Energy_ev -3450.2526

PM7_Electronic_Energy_ev -28295.56533

PM7_Dipole_Debye 14.39281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.375

PM7_LUMO_Energy_ev -3.768

PM7_COSMO_Area_square_ang 279.16

PM7_COSMO_Volue_cubic_ang 340.64

PM7_Electron_Affinity_ev 3.768

PM7_Ionization_Energy_ev 11.375

PM7_Energy_Gap_ev 7.607

PM7_Global_Hardness_ev 3.8035

PM7_Global_Softness_ev 0.26291573550677005

PM7_Chemical_Potential_ev -7.5715

PM7_Electronigativity_ev 7.5715

PM7_Back_Donation_Energy_ev -0.950875

PM7_Electrophilicity_ev 7.536165669777836

OPENEYE_Name (3~{S},4~{R},4~{a}~{R},7~{S},7~{a}~{R},12~{b}~{S})-3-methyl-1,2,3,4,4~{a},5,6,7,7~{a},13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7,9-diol

SMILES c1cc(c2c3c1CC4C5C3(CC[NH+]4C)C(O2)C(CC5)O)O

Canonical_SMILES O[C@H]1CC[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2[N@H+](CC3)C)ccc1O

InChI 1/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3/p+1/fC17H22NO3/h18H/q+1

InChI_3D 1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3/p+1/t10-,11+,13-,16-,17-/m0/s1

AuxInfo 1/1/N:17,1,8,2,9,10,11,7,3,12,13,6,15,4,5,14,16,18,20,21,19/F:m/rA:43cCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;s3;;s8;;s10;s8;s7s12;;s9s14;s4s10s12s14;;s11s13s17;s5s14;s6;s15;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s17;s17;s17;s20;s21;s18;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;1.7083,-2.0368,0;.826,-4.5359,0;-.0423,-5.0338,0;-.0518,-4.0277,0;1.686,-4.0481,0;.8239,-3.5335,0;1.6954,-3.042,0;-.9106,-3.5298,0;-.9106,-4.5359,0;-.0423,-3.0217,0;3.7006,-2.2272,0;2.5608,-3.5551,0;-1.7134,-2.5237,0;-1.7409,.0255,0;-1.5059,-6.1815,0;1.3024,-.2807,0;.0093,.4999,0;1.8845,-1.5689,0;2.1996,-2.1295,0;1.3184,-4.4489,0;.9964,-5.006,0;.2787,-5.4171,0;-.3633,-5.4171,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;.8289,-3.0335,0;1.2653,-2.7871,0;-1.3825,-3.695,0;-1.4031,-4.4496,0;3.3212,-1.9015,0;4.0263,-1.8478,0;4.08,-2.5529,0;-2.1784,-.2165,0;-1.9981,-6.2693,0;2.878,-3.9416,0;

Duplicates DB01565_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01565_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01565_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01565_p7.sdf

Formula	C₁₇H₂₂NO₃
MW	288.37
InChIKey	IJVCSMSMFSCRME-XKDPIQLZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.97
logP	1.5742
PSA	54.13
MR	83.7075
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.92674
PM7_Total_Energy_ev	-3450.2526
PM7_Electronic_Energy_ev	-28295.56533
PM7_Dipole_Debye	14.39281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.375
PM7_LUMO_Energy_ev	-3.768
PM7_COSMO_Area_square_ang	279.16
PM7_COSMO_Volue_cubic_ang	340.64
PM7_Electron_Affinity_ev	3.768
PM7_Ionization_Energy_ev	11.375
PM7_Energy_Gap_ev	7.607
PM7_Global_Hardness_ev	3.8035
PM7_Global_Softness_ev	0.26291573550677005
PM7_Chemical_Potential_ev	-7.5715
PM7_Electronigativity_ev	7.5715
PM7_Back_Donation_Energy_ev	-0.950875
PM7_Electrophilicity_ev	7.536165669777836
OPENEYE_Name	(3~{S},4~{R},4~{a}~{R},7~{S},7~{a}~{R},12~{b}~{S})-3-methyl-1,2,3,4,4~{a},5,6,7,7~{a},13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7,9-diol
SMILES	c1cc(c2c3c1CC4C5C3(CC[NH+]4C)C(O2)C(CC5)O)O
Canonical_SMILES	O[C@H]1CC[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2[N@H+](CC3)C)ccc1O
InChI	1/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3/p+1/fC17H22NO3/h18H/q+1
InChI_3D	1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3/p+1/t10-,11+,13-,16-,17-/m0/s1
AuxInfo	1/1/N:17,1,8,2,9,10,11,7,3,12,13,6,15,4,5,14,16,18,20,21,19/F:m/rA:43cCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;s3;;s8;;s10;s8;s7s12;;s9s14;s4s10s12s14;;s11s13s17;s5s14;s6;s15;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s17;s17;s17;s20;s21;s18;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;1.7083,-2.0368,0;.826,-4.5359,0;-.0423,-5.0338,0;-.0518,-4.0277,0;1.686,-4.0481,0;.8239,-3.5335,0;1.6954,-3.042,0;-.9106,-3.5298,0;-.9106,-4.5359,0;-.0423,-3.0217,0;3.7006,-2.2272,0;2.5608,-3.5551,0;-1.7134,-2.5237,0;-1.7409,.0255,0;-1.5059,-6.1815,0;1.3024,-.2807,0;.0093,.4999,0;1.8845,-1.5689,0;2.1996,-2.1295,0;1.3184,-4.4489,0;.9964,-5.006,0;.2787,-5.4171,0;-.3633,-5.4171,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;.8289,-3.0335,0;1.2653,-2.7871,0;-1.3825,-3.695,0;-1.4031,-4.4496,0;3.3212,-1.9015,0;4.0263,-1.8478,0;4.08,-2.5529,0;-2.1784,-.2165,0;-1.9981,-6.2693,0;2.878,-3.9416,0;
Duplicates	DB01565_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01565_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01565_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01565_p7.sdf